water trimer
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Tunnelling splitting patterns in some partially deuterated water trimers

2021 ◽  
Vol 23 (7) ◽  
pp. 4240-4254
Author(s):  
Mihael Eraković ◽  
Marko T. Cvitaš
Keyword(s):  
Deuterated Water ◽  
Water Trimer ◽  
Mixed Water

First characterization of the tunnelling splitting pattern in mixed water trimer isotopomers via the dynamics of flips and bifurcations.

Potential Energy Profile for the Cl + (H2O)3 -> HCl + (H2O)2OH Reaction. A CCSD(T) Study

2021 ◽  
Author(s):  
Guoliang Li ◽  
Ying Yao ◽  
shengyao lv ◽  
Yaoming Xie ◽  
Gary Elliott Douberly ◽  
...  
Keyword(s):  
Potential Energy ◽  
Dft Method ◽  
Reaction Pathways ◽  
Energy Profile ◽  
Potential Energy Profile ◽  
Water Trimer ◽  
Cl Atom

Four different reaction pathways are initially located for the reaction of Cl atom plus water trimer Cl + (H2O)3 -> HCl + (H2O)2OH using a standard DFT method. As found...

scholarly journals Frontispiz: Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

2020 ◽  
Vol 132 (28) ◽  
Author(s):  
Raffael Schwan ◽  
Chen Qu ◽  
Devendra Mani ◽  
Nitish Pal ◽  
Gerhard Schwaab ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Frequency Spectrum ◽  
Low Frequency ◽  
Sensitive Test ◽  
Water Trimer

scholarly journals Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

2020 ◽  
Vol 132 (28) ◽  
pp. 11496-11504
Author(s):  
Raffael Schwan ◽  
Chen Qu ◽  
Devendra Mani ◽  
Nitish Pal ◽  
Gerhard Schwaab ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Frequency Spectrum ◽  
Low Frequency ◽  
Sensitive Test ◽  
Water Trimer

scholarly journals Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

2020 ◽  
Vol 59 (28) ◽  
pp. 11399-11407
Author(s):  
Raffael Schwan ◽  
Chen Qu ◽  
Devendra Mani ◽  
Nitish Pal ◽  
Gerhard Schwaab ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Frequency Spectrum ◽  
Low Frequency ◽  
Sensitive Test ◽  
Water Trimer

The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

2020 ◽  
Vol 22 (17) ◽  
pp. 9767-9774
Author(s):  
Aifang Gao ◽  
Guoliang Li ◽  
Bin Peng ◽  
Jared D. Weidman ◽  
Yaoming Xie ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gold Standard ◽  
Energy Surface ◽  
Basis Sets ◽  
Stationary Points ◽  
Water Trimer ◽  
Correlation Consistent

All important stationary points on the potential energy surface (PES) for the reaction OH + (H2O)3 → (H2O)2OH + H2O have been fully optimized using the “gold standard” CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets.

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds

2019 ◽  
Vol 123 (37) ◽  
pp. 7965-7972 ◽  
Author(s):  
Chinh H. Duong ◽  
Nan Yang ◽  
Mark A. Johnson ◽  
Ryan J. DiRisio ◽  
Anne B. McCoy ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Water Trimer ◽  
Rational Control ◽  
Vibrational Mechanics
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